lammpsparser 0.0.9__tar.gz → 0.1.0__tar.gz

{lammpsparser-0.0.9 → lammpsparser-0.1.0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.5
 Name: lammpsparser
-Version: 0.0.9
+Version: 0.1.0
 Summary: Vector-oriented LAMMPS interface to rapidly iterate over series of atomistic structures or interatomic potentials.
 Project-URL: Homepage, https://github.com/pyiron/lammpsparser
 Project-URL: Documentation, https://github.com/pyiron/lammpsparser
@@ -49,14 +49,14 @@ Classifier: Programming Language :: Python :: 3.13
 Classifier: Programming Language :: Python :: 3.14
 Classifier: Topic :: Scientific/Engineering :: Physics
 Requires-Python: <3.15,>=3.9
-Requires-Dist: ase<=3.29.0,>=3.22.1
-Requires-Dist: numpy<=2.5.3,>=1.26.0
-Requires-Dist: pandas<=3.0.5,>=2.0.3
-Requires-Dist: scipy<=1.18.0,>=1.11.1
+Requires-Dist: ase<3.30.0,>=3.22.1
+Requires-Dist: numpy<2.6.0,>=1.26.0
+Requires-Dist: pandas<3.1.0,>=2.0.3
+Requires-Dist: scipy<1.19.0,>=1.11.1
 Provides-Extra: compatibility
-Requires-Dist: structuretoolkit<=0.0.46,>=0.0.30; extra == 'compatibility'
+Requires-Dist: structuretoolkit<0.2.0,>=0.0.30; extra == 'compatibility'
 Provides-Extra: h5md
-Requires-Dist: h5py<=3.16.0,>=3.9.0; extra == 'h5md'
+Requires-Dist: h5py<3.17.0,>=3.9.0; extra == 'h5md'
 Description-Content-Type: text/markdown
 
 # lammpsparser

{lammpsparser-0.0.9 → lammpsparser-0.1.0}/pyproject.toml

@@ -5,7 +5,7 @@ requires = [
     "h5py", 
     "pandas", 
     "scipy", 
-    "hatchling==1.32.0",
+    "hatchling==1.32.4",
     "hatch-vcs==0.5.0",
 ]
 build-backend = "hatchling.build"
@@ -34,10 +34,10 @@ classifiers = [
     "Programming Language :: Python :: 3.14",
 ]
 dependencies = [
-    "ase>=3.22.1,<=3.29.0",
-    "numpy>=1.26.0,<=2.5.3",
-    "pandas>=2.0.3,<=3.0.5",
-    "scipy>=1.11.1,<=1.18.0",
+    "ase>=3.22.1,<3.30.0",
+    "numpy>=1.26.0,<2.6.0",
+    "pandas>=2.0.3,<3.1.0",
+    "scipy>=1.11.1,<1.19.0",
 ]
 dynamic = ["version"]
 
@@ -47,8 +47,8 @@ Documentation = "https://github.com/pyiron/lammpsparser"
 Repository = "https://github.com/pyiron/lammpsparser"
 
 [project.optional-dependencies]
-h5md = ["h5py>=3.9.0,<=3.16.0"]
-compatibility = ["structuretoolkit>=0.0.30,<=0.0.46"]
+h5md = ["h5py>=3.9.0,<3.17.0"]
+compatibility = ["structuretoolkit>=0.0.30,<0.2.0"]
 
 [tool.hatch.build]
 include = [

{lammpsparser-0.0.9 → lammpsparser-0.1.0}/src/lammpsparser/_version.py

@@ -18,7 +18,7 @@ version_tuple: tuple[int | str, ...]
 commit_id: str | None
 __commit_id__: str | None
 
-__version__ = version = '0.0.9'
-__version_tuple__ = version_tuple = (0, 0, 9)
+__version__ = version = '0.1.0'
+__version_tuple__ = version_tuple = (0, 1, 0)
 
 __commit_id__ = commit_id = None

{lammpsparser-0.0.9 → lammpsparser-0.1.0}/src/lammpsparser/compatibility/file.py

@@ -36,6 +36,7 @@ def lammps_file_interface_function(
     read_restart_file: bool = False,
     restart_file: str = "restart.out",
     dump_final_structure: bool = False,
+    force_skewed: bool = False,
 ):
     """
     A single function to execute a LAMMPS calculation based on the LAMMPS job interface implemented in lammpsparser
@@ -245,6 +246,7 @@ def lammps_file_interface_function(
         file_name="lammps.data",
         working_directory=working_directory,
         atom_type=atom_type,
+        force_skewed=force_skewed,
     )
 
     shell = subprocess.check_output(

{lammpsparser-0.0.9 → lammpsparser-0.1.0}/src/lammpsparser/structure.py

@@ -554,6 +554,7 @@ def write_lammps_datafile(
     file_name: str = "lammps.data",
     working_directory: str | None = None,
     atom_type: str = "atomic",
+    force_skewed: bool = False,
 ) -> None:
     """
     Write an ASE structure to a LAMMPS data file.
@@ -579,6 +580,7 @@ def write_lammps_datafile(
             (default), ``"charge"``, ``"bond"``, or ``"full"``.
     """
     lammps_str = LammpsStructure(bond_dict=bond_dict, units=units, atom_type=atom_type)
+    lammps_str._force_skewed = force_skewed
     lammps_str.el_eam_lst = cast(list[str], list(potential_elements))
     lammps_str.structure = structure
     lammps_str.write_file(file_name=file_name, cwd=working_directory)